CID 10836073

Chembl132074

Structural Information

Molecular Formula
C25H16N2O5
SMILES
C1=CC=C2C=C(C=CC2=C1)C3=NN=C(O3)C4=CC=CC(=C4)C5=C(C(=C(C(=O)C=C5)O)O)O
InChI
InChI=1S/C25H16N2O5/c28-20-11-10-19(21(29)23(31)22(20)30)16-6-3-7-17(13-16)24-26-27-25(32-24)18-9-8-14-4-1-2-5-15(14)12-18/h1-13H,(H3,28,29,30,31)
InChIKey
MTHAXIQKZHJPER-UHFFFAOYSA-N
Compound name
2,3,4-trihydroxy-5-[3-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)phenyl]cyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

424.10593 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.11321 205.3
[M+Na]+ 447.09515 215.2
[M-H]- 423.09865 216.6
[M+NH4]+ 442.13975 211.5
[M+K]+ 463.06909 214.5
[M+H-H2O]+ 407.10319 196.1
[M+HCOO]- 469.10413 222.4
[M+CH3COO]- 483.11978 214.5
[M+Na-2H]- 445.08060 206.5
[M]+ 424.10538 205.9
[M]- 424.10648 205.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.